[1-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxy-2,3,3a,4,5,6-hexahydro-1H-inden-5-yl] 2-methylpropanoate

C17H22N2O6 — CID 170342594

IUPAC[1-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxy-2,3,3a,4,5,6-hexahydro-1H-inden-5-yl] 2-methylpropanoate
SMILESCC(C)C(=O)OC1CC=C2C(C1)C(O)C(O)C2n1ccc(=O)[nH]c1=O
InChIInChI=1S/C17H22N2O6/c1-8(2)16(23)25-9-3-4-10-11(7-9)14(21)15(22)13(10)19-6-5-12(20)18-17(19)24/h4-6,8-9,11,13-15,21-22H,3,7H2,1-2H3,(H,18,20,24)
InChIKeyYQFHSWPBPJGZFS-UHFFFAOYSA-N
MW350.37 g/mol
LogP-0.28
Rot. Bonds3

About [1-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxy-2,3,3a,4,5,6-hexahydro-1H-inden-5-yl] 2-methylpropanoate

[1-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxy-2,3,3a,4,5,6-hexahydro-1H-inden-5-yl] 2-methylpropanoate (PubChem CID 170342594) has the molecular formula C17H22N2O6 and a molecular weight of 350.37 g/mol. Its IUPAC name is [1-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxy-2,3,3a,4,5,6-hexahydro-1H-inden-5-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[1-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxy-2,3,3a,4,5,6-hexahydro-1H-inden-5-yl] 2-methylpropanoate
PubChem CID170342594
Molecular FormulaC17H22N2O6
Molecular Weight350.37 g/mol
Exact Mass350.15
IUPAC Name[1-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxy-2,3,3a,4,5,6-hexahydro-1H-inden-5-yl] 2-methylpropanoate
SMILESCC(C)C(=O)OC1CC=C2C(C1)C(O)C(O)C2n1ccc(=O)[nH]c1=O
InChIInChI=1S/C17H22N2O6/c1-8(2)16(23)25-9-3-4-10-11(7-9)14(21)15(22)13(10)19-6-5-12(20)18-17(19)24/h4-6,8-9,11,13-15,21-22H,3,7H2,1-2H3,(H,18,20,24)
InChIKeyYQFHSWPBPJGZFS-UHFFFAOYSA-N
XLogP-0.28
TPSA121.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 5-0.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(1R,2S,3R,3aS,5R)-2,3,5-trihydroxy-2,3,3a,4,5,6-hexahydro-1H-inden-1-yl]pyrimidine-2,4-dione
CID 170342607
[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(2-methylpropanoyloxymethyl)thiolan-3-yl] (2S)-2-amino-3-methylbutanoate
CID 165408907
[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-yl] 2-methylpropanoate
CID 172874314
[(1R,2R,4R)-2-acetyloxy-4-(2,4-dioxopyrimidin-1-yl)-3,3-difluorocyclopentyl]methyl acetate
CID 91168214
2-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-hydroxyacetamide
CID 144796916
[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate
CID 170319167
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 12896719
ethyl (4S)-4-(2,4-dioxopyrimidin-1-yl)cyclohexene-1-carboxylate
CID 40596145
(2S)-2-amino-2-[(2S,4R,5R,6R)-6-(2,4-dioxopyrimidin-1-yl)-4,5-dihydroxyoxan-2-yl]acetic acid
CID 11301064
[(2S,3R,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl carbamate
CID 124680568
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 59504113
1-[(2R,4R,5R)-4-hydroxy-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 70953347

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxy-2,3,3a,4,5,6-hexahydro-1H-inden-5-yl] 2-methylpropanoate?
The IUPAC name of [1-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxy-2,3,3a,4,5,6-hexahydro-1H-inden-5-yl] 2-methylpropanoate (CID 170342594) is [1-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxy-2,3,3a,4,5,6-hexahydro-1H-inden-5-yl] 2-methylpropanoate.
What is the SMILES notation for [1-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxy-2,3,3a,4,5,6-hexahydro-1H-inden-5-yl] 2-methylpropanoate?
The canonical SMILES for [1-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxy-2,3,3a,4,5,6-hexahydro-1H-inden-5-yl] 2-methylpropanoate is CC(C)C(=O)OC1CC=C2C(C1)C(O)C(O)C2n1ccc(=O)[nH]c1=O.
What is the InChIKey of [1-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxy-2,3,3a,4,5,6-hexahydro-1H-inden-5-yl] 2-methylpropanoate?
The InChIKey is YQFHSWPBPJGZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O6/c1-8(2)16(23)25-9-3-4-10-11(7-9)14(21)15(22)13(10)19-6-5-12(20)18-17(19)24/h4-6,8-9,11,13-15,21-22H,3,7H2,1-2H3,(H,18,20,24).
What are the key properties of [1-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxy-2,3,3a,4,5,6-hexahydro-1H-inden-5-yl] 2-methylpropanoate?
[1-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxy-2,3,3a,4,5,6-hexahydro-1H-inden-5-yl] 2-methylpropanoate has a molecular weight of 350.37 g/mol, XLogP of -0.28, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxy-2,3,3a,4,5,6-hexahydro-1H-inden-5-yl] 2-methylpropanoate is sourced from PubChem (CID 170342594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).